pentadecan-3-yl 2-phenylsulfanylacetate

C23H38O2S — CID 531684

IUPACpentadecan-3-yl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCCCC(CC)OC(=O)CSc1ccccc1
InChIInChI=1S/C23H38O2S/c1-3-5-6-7-8-9-10-11-12-14-17-21(4-2)25-23(24)20-26-22-18-15-13-16-19-22/h13,15-16,18-19,21H,3-12,14,17,20H2,1-2H3
InChIKeyNURUGLLITAETTA-UHFFFAOYSA-N
MW378.62 g/mol
LogP7.41
Rot. Bonds16

About pentadecan-3-yl 2-phenylsulfanylacetate

pentadecan-3-yl 2-phenylsulfanylacetate (PubChem CID 531684) has the molecular formula C23H38O2S and a molecular weight of 378.62 g/mol. Its IUPAC name is pentadecan-3-yl 2-phenylsulfanylacetate.

Molecular Properties

Compound Namepentadecan-3-yl 2-phenylsulfanylacetate
PubChem CID531684
Molecular FormulaC23H38O2S
Molecular Weight378.62 g/mol
Exact Mass378.26
IUPAC Namepentadecan-3-yl 2-phenylsulfanylacetate
SMILESCCCCCCCCCCCCC(CC)OC(=O)CSc1ccccc1
InChIInChI=1S/C23H38O2S/c1-3-5-6-7-8-9-10-11-12-14-17-21(4-2)25-23(24)20-26-22-18-15-13-16-19-22/h13,15-16,18-19,21H,3-12,14,17,20H2,1-2H3
InChIKeyNURUGLLITAETTA-UHFFFAOYSA-N
XLogP7.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Ethyl 3-phenylthiopropionate
CID 320403
(Phenylthio)acetic acid, cyclohexyl ester
CID 533051
(Phenylthio)acetic acid, propyl ester
CID 177292
2-Octoxyethylsulfonylbenzene
CID 44377556
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
(Phenylthio)acetic acid, butyl ester
CID 181774
(Phenylthio)acetic acid, octyl ester
CID 531629
(Phenylthio)acetic acid, dodecyl ester
CID 531632
(1-Fluoro-3-phenylsulfanylpropan-2-yl) acetate
CID 13791139
11-Phenylsulfanylundecyl acetate
CID 10041835

Frequently Asked Questions

What is the IUPAC name of pentadecan-3-yl 2-phenylsulfanylacetate?
The IUPAC name of pentadecan-3-yl 2-phenylsulfanylacetate (CID 531684) is pentadecan-3-yl 2-phenylsulfanylacetate.
What is the SMILES notation for pentadecan-3-yl 2-phenylsulfanylacetate?
The canonical SMILES for pentadecan-3-yl 2-phenylsulfanylacetate is CCCCCCCCCCCCC(CC)OC(=O)CSc1ccccc1.
What is the InChIKey of pentadecan-3-yl 2-phenylsulfanylacetate?
The InChIKey is NURUGLLITAETTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2S/c1-3-5-6-7-8-9-10-11-12-14-17-21(4-2)25-23(24)20-26-22-18-15-13-16-19-22/h13,15-16,18-19,21H,3-12,14,17,20H2,1-2H3.
What are the key properties of pentadecan-3-yl 2-phenylsulfanylacetate?
pentadecan-3-yl 2-phenylsulfanylacetate has a molecular weight of 378.62 g/mol, XLogP of 7.41, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-3-yl 2-phenylsulfanylacetate is sourced from PubChem (CID 531684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).